Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:26:34 UTC |
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Updated at | 2022-09-05 20:26:34 UTC |
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NP-MRD ID | NP0219448 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-9a-methyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11a-yl}methyl acetate |
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Description | {14-[1-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-15-yl}methyl acetate belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. {14-[1-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-15-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12COC(C)=O)C1CC(C)=C(C)C(=O)O1 InChI=1S/C30H40O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,19,23-27H,6-9,11,13-14,16H2,1-5H3 |
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Synonyms | Value | Source |
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{14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2-methyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-15-yl}methyl acetic acid | Generator | {14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-15-yl}methyl acetic acid | Generator |
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Chemical Formula | C30H40O5 |
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Average Mass | 480.6450 Da |
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Monoisotopic Mass | 480.28757 Da |
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IUPAC Name | {14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-15-yl}methyl acetate |
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Traditional Name | {14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-15-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12COC(C)=O)C1CC(C)=C(C)C(=O)O1 |
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InChI Identifier | InChI=1S/C30H40O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,19,23-27H,6-9,11,13-14,16H2,1-5H3 |
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InChI Key | FGHNAYQOKIGUIZ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroid lactones |
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Direct Parent | Withanolides and derivatives |
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Alternative Parents | |
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Substituents | - Withanolide-skeleton
- Steroid ester
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- Oxosteroid
- Delta-1,4-steroid
- Dihydropyranone
- Dicarboxylic acid or derivatives
- Pyran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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